HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 6.834 | 12.435 | 12.776 | 90.00 | 119.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.964 | 12.379 | 12.449 | 90.00 | 122.40 | 90.00 | -624.675 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 6.637 | 12.246 | 12.634 | 90.00 | 118.90 | 90.00 | -76382.891 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 6.830 | 12.438 | 12.799 | 90.00 | 119.75 | 90.00 | -621.016 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.012 | 12.402 | 11.964 | 90.00 | 119.94 | 90.00 | -624.675 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.801 | 12.270 | 11.837 | 90.00 | 118.57 | 90.00 | -76383.080 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.128 | 12.335 | 12.416 | 90.00 | 121.55 | 90.00 | -620.888 eV | 1.48% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.